Carrier CoMFA

Cramer R D III, D E Patterson and J D Bunce 1988, Comparative Molecular Field Analysis (CoMFA). Effect of Shape on Binding of Steroids to Carrier Proteins. Journal of the American Chemical Societ 110 5959-5967. 

RD Cramer III, DE Patterson, JD Bunce. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 110 5959-5967, 1988. 

Enoyl-acyl carrier protein reductase carboxamide inhibitors were used to build CoMFA model (tested with ten compounds, it2 = 0.88), followed by the de novo molecule design software LEAPFROG0... 

Kumar A, Siddiqi MI (2008) CoMFA based de novo design of pyrrolidine carboxamides as inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis. J Mol Model 14 923-935... 

Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. 

Oprea, T.I., Ciubotariu, D., Sulea, T. and Simon, Z. (1993). Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins. Quant.Struct.-Act.Relat., 12,21-26. 

As a logical consequence, these methods were introduced in QSAR analyses and a new discipline, 3D QSAR, was bom. The major breakthrough in this field was achieved by Cramer et al.f who in 1988 described the application of comparative molecular field analysis (CoMFA) for the evaluation of the binding properties of steroids to carrier proteins. This approach, for which interestingly a patent application was filed by Cramer and Wold, and assigned to the software company Tripos, was based primarily on the previous work of Wise et on a dynamic lattice-oriented molecular modeling system (DYLOMMS) dating... 

Carrier , A., Altomare, C., Barreca, M.L., Contento, A., Carotti, A. and Hansch, C. (1994) Papain catalyzed hydrolysis of aryl esters a comparison of the Hansch, docking and CoMFA methods. Il... 

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